N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide

C26H23N3O5S — CID 57383003

IUPACN-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(c2ccccc2)C1
InChIInChI=1S/C26H23N3O5S/c1-34-22-15-20(28-35(32,33)23-11-5-7-18-8-6-14-27-24(18)23)12-13-21(22)25(30)29-16-26(31,17-29)19-9-3-2-4-10-19/h2-15,28,31H,16-17H2,1H3
InChIKeyQYIWBXNBOUDZFD-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.39
Rot. Bonds6

About N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide

N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 57383003) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID57383003
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC NameN-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(c2ccccc2)C1
InChIInChI=1S/C26H23N3O5S/c1-34-22-15-20(28-35(32,33)23-11-5-7-18-8-6-14-27-24(18)23)12-13-21(22)25(30)29-16-26(31,17-29)19-9-3-2-4-10-19/h2-15,28,31H,16-17H2,1H3
InChIKeyQYIWBXNBOUDZFD-UHFFFAOYSA-N
XLogP3.39
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide (CID 57383003) is N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(c2ccccc2)C1.
What is the InChIKey of N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is QYIWBXNBOUDZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-34-22-15-20(28-35(32,33)23-11-5-7-18-8-6-14-27-24(18)23)12-13-21(22)25(30)29-16-26(31,17-29)19-9-3-2-4-10-19/h2-15,28,31H,16-17H2,1H3.
What are the key properties of N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 489.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57383003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).